3,5-dichlorobenzyl (2-ethyl-8-methyl-6-(4-(thiomorpholinomethyl)phenyl)imidazo[1,2-a]pyridin-3-yl)carbamate

ID: ALA5190828

Chembl Id: CHEMBL5190828

PubChem CID: 168280794

Max Phase: Preclinical

Molecular Formula: C29H30Cl2N4O2S

Molecular Weight: 569.56

Names and Identifiers

Canonical SMILES:  CCc1nc2c(C)cc(-c3ccc(CN4CCSCC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C29H30Cl2N4O2S/c1-3-26-28(33-29(36)37-18-21-13-24(30)15-25(31)14-21)35-17-23(12-19(2)27(35)32-26)22-6-4-20(5-7-22)16-34-8-10-38-11-9-34/h4-7,12-15,17H,3,8-11,16,18H2,1-2H3,(H,33,36)

Standard InChI Key:  DERVFFNNOXOGKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190828

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 569.56

Molecular Weight (Monoisotopic): 568.1467

AlogP: 7.48

#Rotatable Bonds: 7

Polar Surface Area: 58.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.33

CX LogP: 6.93

CX LogD: 5.95

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.41

References

1. Lei H, Wang X, Zhao G, Li T, Cui Y, Wu H, Yang J, Jiang N, Zhai X..  (2022)  Design, synthesis and promising anti-tumor efficacy of novel imidazo[1,2-a]pyridine derivatives as potent autotaxin allosteric inhibitors.,  236  [PMID:35436669] [10.1016/j.ejmech.2022.114307]

Source

Source(1):

• Scientific Literature